GENERAL INFO

Title: fenitrothion_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389793
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 1.913264
P2 O5 1.588679
P2 O3 1.623925
P2 O4 1.588356
O3 C10 1.360837
O4 C16 1.433956
O5 C17 1.433288
O6 N8 1.210480
O7 N8 1.209388
N8 C11 1.449677
C9 C15 1.499540
C9 C12 1.389782
C9 C11 1.401075
C10 C13 1.388362
C10 C12 1.386815
C11 C14 1.388792
C12 H18 1.082699
C13 C14 1.379195
C13 H19 1.080453
C14 H20 1.080475
C15 H22 1.088394
C15 H23 1.089387
C15 H21 1.089386
C16 H25 1.086929
C16 H26 1.090162
C16 H24 1.089936
C17 H27 1.090490
C17 H28 1.090080
C17 H29 1.086982

Solvation input

CPCM Dielectric -0.02307125Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71848704 Eh
Nuclear Repulsion 1528.20057864 Eh
Electronic Energy -3048.91906569 Eh
One Electron Energy -5126.85729983 Eh
Two Electron Energy 2077.93823414 Eh
Potential Energy -3036.84095349 Eh
Kinetic Energy 1516.12246645 Eh
Virial Ratio 2.00303143
Dispersion correction -0.012423344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.26216 3.65932 -2.60284
y 6.20847 -5.12963 1.07884
z -1.95376 1.20164 -0.75212
μ [Debye] 7.41244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71848704 Eh
Final Single Point Energy -1520.73091039
CPCM Dielectric -0.02307125 Eh
Nuclear Repulsion 1528.20057864 Eh
Dispersion correction -0.012423344 Eh

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